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CAS 1421252-90-5 3,5-diMethyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indazole molecular structure lightbox
CAS RN: 1421252-90-5

3,5-diMethyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-indazole

  • Product code: SSC-052830
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1421252-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1421252-90-5 / 3,5-dimethyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

Standard CAS: 1421252-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421252-90-5
Multi CAS
No
Molecular Formula
C22H27BN2O4S
Molecular Weight
426.300000
Exact Mass
426.178459
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC3=C2C(=NN3S(=O)(=O)C4=CC=C(C=C4)C)C)C
InChI
InChI=1S/C22H27BN2O4S/c1-14-8-11-17(12-9-14)30(26,27)25-18-13-10-15(2)20(19(18)16(3)24-25)23-28-21(4,5)22(6,7)29-23/h8-13H,1-7H3
InChIKey
GSMMFVZBZKAEIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
118.69
TPSA
70.42

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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